(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

C37H39F4N5O5 — CID 146347955

IUPAC(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)C1CCC(F)(F)CC1)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C37H39F4N5O5/c1-45(2)32(47)11-4-3-8-29(43-34(48)23-14-16-37(40,41)17-15-23)35(49)44-30-9-6-18-46(36(30)50)21-27-19-24-7-5-10-31(33(24)42-27)51-22-25-12-13-26(38)20-28(25)39/h4-7,9-13,18-20,23,29,42H,3,8,14-17,21-22H2,1-2H3,(H,43,48)(H,44,49)/b11-4+/t29-/m0/s1
InChIKeyFEAXHVMKOUJVQX-REPYHNHWSA-N
MW709.74 g/mol
LogP5.91
Rot. Bonds13

About (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 146347955) has the molecular formula C37H39F4N5O5 and a molecular weight of 709.74 g/mol. Its IUPAC name is (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
PubChem CID146347955
Molecular FormulaC37H39F4N5O5
Molecular Weight709.74 g/mol
Exact Mass709.29
IUPAC Name(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)C1CCC(F)(F)CC1)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C37H39F4N5O5/c1-45(2)32(47)11-4-3-8-29(43-34(48)23-14-16-37(40,41)17-15-23)35(49)44-30-9-6-18-46(36(30)50)21-27-19-24-7-5-10-31(33(24)42-27)51-22-25-12-13-26(38)20-28(25)39/h4-7,9-13,18-20,23,29,42H,3,8,14-17,21-22H2,1-2H3,(H,43,48)(H,44,49)/b11-4+/t29-/m0/s1
InChIKeyFEAXHVMKOUJVQX-REPYHNHWSA-N
XLogP5.91
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.74
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 146347955) is (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CC[C@H](NC(=O)C1CCC(F)(F)CC1)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The InChIKey is FEAXHVMKOUJVQX-REPYHNHWSA-N. The full InChI is InChI=1S/C37H39F4N5O5/c1-45(2)32(47)11-4-3-8-29(43-34(48)23-14-16-37(40,41)17-15-23)35(49)44-30-9-6-18-46(36(30)50)21-27-19-24-7-5-10-31(33(24)42-27)51-22-25-12-13-26(38)20-28(25)39/h4-7,9-13,18-20,23,29,42H,3,8,14-17,21-22H2,1-2H3,(H,43,48)(H,44,49)/b11-4+/t29-/m0/s1.
What are the key properties of (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 709.74 g/mol, XLogP of 5.91, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146347955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).